Electronic structure analysis of the ground-state potential energy curve of Be2

Journal of Physical Chemistry A

Volumn 114, Issue 33, 2010, Pages 8687-8696

  Schmidt, Michael W ^a   Ivanic, Joseph ^b   Ruedenberg, Klaus ^a  

^a IOWA STATE UNIVERSITY   (United States)

^b SAIC FREDERICK INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; BONDING PROCESS; BONDING REGION; COMPLETE BASIS SET LIMIT; CONFIGURATION INTERACTIONS; CONFIGURATION-INTERACTION CALCULATIONS; CORE-VALENCE CORRELATION; DISPERSION INTERACTION; IN-DEPTH ANALYSIS; POTENTIAL ENERGY CURVES;

BERYLLIUM; ELECTRONIC STRUCTURE; GROUND STATE;

POTENTIAL ENERGY;

BERYLLIUM;

ARTICLE; CHEMISTRY; ELECTRON; QUANTUM THEORY;

BERYLLIUM; ELECTRONS; QUANTUM THEORY;

EID: 77955876000     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp101506t     Document Type: Article

References (63)

1. Liu, B.; McLean, A. D. J. Chem. Phys. 1980, 72, 3418-3419
2. Lengsfield, B. H.; McLean, A. D.; Yoshimine, M.; Liu, B. J. Chem. Phys. 1983, 79, 1891-1895
3. Petersson, G. A.; Shirley, W. A. Chem. Phys. Lett. 1989, 160, 494-501
4. Lepetit, M. B.; Malrieu, J. P. Chem. Phys. Lett. 1990, 169, 285-291
5. Noga, J.; Kutzelnigg, W.; Klopper, W. Chem. Phys. Lett. 1992, 199, 497-504
6. Evangelisti, S.; Bendazzoli, G. L.; Gagliardi, L. Chem. Phys. 1994, 185, 47-56
7. Røeggen, I.; Almlöf, J. Int. J. Quantum Chem. 1996, 60, 453-466
8. Fusti-Molnar, L.; Szalay, P. G. Chem. Phys. Lett. 1996, 258, 400-408
9. Stärck, J.; Meyer, W. Chem. Phys. Lett. 1996, 258, 421-426
10. Martin, J. M. L. Chem. Phys. Lett. 1999, 303, 399-407
11. Gdanitz, R. J. Chem. Phys. Lett. 1999, 312, 578-584
12. Røeggen, I.; Veseth, L. Int. J. Quantum Chem. 2005, 101, 201-210
13. Harkless, J. A. W.; Irikura, K. K. Int. J. Quantum Chem. 2006, 106, 2372-2378
14. Patkowski, K.; Podeszwa, R.; Szalewicz, K. J. Phys. Chem. A 2007, 111, 12822-12838
15. Bondybey, V. E.; English, J. M. J. Chem. Phys. 1984, 80, 568-570
16. Bondybey, V. E. Chem. Phys. Lett. 1984, 109, 436-441
17. Bondybey, V. E. Science 1985, 227, 125-131
18. Merritt, J. M.; Bondybey, V. E.; Heavens, M. C. Science 2009, 324, 1548-1551
19. Aziz, R. A.; Slaman, M. Chem. Phys. 1989, 130, 187-194
20. Spirko, V. J. Mol. Spectrosc. 2006, 235, 268-270
21. Bernath, P. F. Science 2009, 324, 1526-1527
22. Patkowski, K.; Spirko, V.; Szalewicz, K. Science 2009, 326, 1382-1384
23. Kutzelnigg, W. Theoretical Models of Chemical Bonding; Maksic, Z. B., Ed.; Springer-Verlag: Berlin, 1990; Part 2, pp 1 - 43.
24. Bytautas, L.; Ruedenberg, K. J. Chem. Phys. 2008, 128, 21438/1-12
25. The potential was sampled from R = 2.0 to 3.0 in steps of 0.1, from 3.0 to 4.0 in steps of 0.2, from 4.0 to 7.0 in steps of 0.5, then 8, 9, 10, and 20 Å. A few calculations were performed at 2.45 Å, which is close to the FCI minimum and experiment. Since size-extensive methods at R = 20 Å differ from the sum of two atoms by less than 1 microhartree, this distance was considered "separated atoms" for any method that is not size-extensive.
26. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347-1363
27. ACES II is a program product of the Quantum Theory Project, University of Florida. Authors: Stanton, J. F.; Gauss, J.; Watts, J. D.; Nooijen, M.; Oliphant, N.; Perera, S. A.; Szalay, P. G.; Lauderdale, W. J.; Kucharski, S. A.; Gwaltney, S. R.; Beck, S.; Balková, A.; Bernholdt, D. E.; Baeck, K. K.; Rozyczko, P.; Sekino, H.; Hober, C.; Bartlett, R. J.
28. Some previous workers have used unpublished basis sets for Be that were available on the famous PNNL basis set exchange web site. Every correlation consistent basis set used herein was taken from a forthcoming paper (Prascher, B. P.; Peterson, K. A.; Woon, D. E.; Dunning, T. H.; Wilson, A. K. To be submitted for publication), which makes small adjustments to the polarization exponents and diffuse augmentations of the previously posted Be basis sets, and defines the new "omega" basis sets for core/valence correlation.
29. Perdew, J. P.; Ruzsinsky, A.; Csonka, G. I.; Constantin, L. A.; Sun, J. Phys. Rev. Lett. 2009, 103 026403/1-4
30. 2 are of interest
31. Lotrich, V. F.; Bartlett, R. J.; Grabowski, I. Chem. Phys. Lett. 2005, 405, 43-48
32. Ruzsinszky, A.; Perdew, J. P.; Csonka, G. I. J. Phys. Chem. A 2005, 109, 11015-11021
33. Fletcher, G. D.; Schmidt, M. W.; Gordon, M. S. Adv. Chem. Phys. 1999, 110, 267-294
34. Aikens, C. A.; Webb, S. P.; Bell, R. L.; Fletcher, G. D.; Schmidt, M. W.; Gordon, M. S. Theor. Chem. Acc. 2003, 110, 233-253
35. Piecuch, P.; Kucharski, A. A.; Kowalski, K.; Musial, M. Comput. Phys. Commun. 2002, 149, 71-96
36. Piecuch, P.; Wloch, M. J. Chem. Phys. 2005, 123, 214107/1-10
37. The specific perturbative Q correction used is variant b (eq 26) in Kowalski, K.; Piecuch, P. J. Chem. Phys. 2000, 113, 5644-5652
38. Noga, J.; Bartlett, R. J. J. Chem. Phys. 1987, 86, 7041-7050
39. Ivanic, J. J. Chem. Phys. 2003, 119, 9364-9376; 9377-9385
40. This particular MR-PT method is called MCQDPT when applied to multiple states, but MRMP when only a single state is treated, as here
41. Hirao, K. Chem. Phys. Lett. 1992, 190, 374-380
42. Nakano, H. J. Chem. Phys. 1993, 99, 7983-7992
43. An early use of full valence MCSCF plus single and double excitations, which is sometimes referred to as "second-order CI", is Lie, G. C.; Hinze, J.; Liu, B. J. Chem. Phys. 1973, 59, 1872-1886
44. Bytautas, L.; Ruedenberg, K. J. Chem. Phys. 2005, 122, 154110/1-21
45. Bytautas, L.; Ruedenberg, K. J. Chem. Phys. 2010, 132 074307-1/15
46. Bytautas, L.; Matsunaga, N.; Ruedenberg, K. J. Chem. Phys. 2010, 132 074109/1-10
47. Bytautas, L.; Matsunaga, N.; Nagata, T.; Gordon, M. S.; Ruedenberg, K. J. Chem. Phys. 2007, 127, 204313/1-19
48. Bytautas, L.; Ruedenberg, K. J. Chem. Phys. 2004, 121, 10905-10918
49. Nakajima, T.; Hirao, K. J. Chem. Phys. 2000, 113, 7786-7789
50. Wolf, A.; Reiher, M.; Hess, B. A. J. Chem. Phys. 2002, 117, 9215-9226
51. Feller, D. J. Chem. Phys. 1992, 96, 6104-6114
52. Wilson, A. K.; Dunning, T. H. J. Chem. Phys. 1997, 106, 8718-8726
53. Peterson, K. A.; Wilson, A. K.; Woon, D. E.; Dunning, T. H. Theor. Chem. Acc. 1997, 97, 251-259
54. Woon, D. E.; Dunning, T. H. J. Chem. Phys. 1995, 103, 4572-4585
55. Pyykko, P.; Atsumi, M. Chem. Eur. J. 2009, 15, 186-197
56. Cressy, N.; Miller, K. R.; Ruedenberg, K. Int. J. Quantum Chem. 1969, 3, 107-113
57. e = 3.091 Å.
58. London, F. Trans. Faraday Soc. 1937, 33, 8-26
59. Buckingham, A. D. Adv. Chem. Phys. 1967, 12, 107-142
60. Maitland, G. C.; Rigby, M.; Smith, E. B.; Wakeham, W. A. Intermolecular Forces, Their Origin and Determination; Clarendon Press: Oxford, 1981.
61. Stone, A. J. The Theory of Intermolecular Forces; Clarendon Press: Oxford, 1996.
62. LeRoy, R. J.; Huang, Y.; Jary, C. J. Chem. Phys. 2006, 125, 164310/1-12
63. Porsev, S. G.; Derevianko, A. J. Exp. Theor. Phys. 2006, 102, 195-205